butafenacil_CONF107_gas

Title:	butafenacil_CONF107_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/365127
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H18ClF3N2O6
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

50
butafenacil_CONF107_gas
Cl	3.296744	-2.917313	-0.939775
F	-6.519478	1.398014	-0.679440
F	-7.040481	-0.664810	-0.422298
F	-6.609532	0.570859	1.294484
O	3.670758	-0.244172	0.002431
O	3.584696	2.403407	-0.213761
O	-2.598563	-2.507955	1.196052
O	-1.829900	0.813931	-1.792368
O	4.889820	2.650503	1.594826
O	2.271951	0.469009	1.591530
N	-2.219036	-0.869640	-0.314572
N	-4.346139	-1.147872	0.667958
C	4.779555	0.499184	0.524776
C	-0.877349	-1.336180	-0.460608
C	-4.793437	-0.076559	-0.068785
C	-3.023384	-1.575919	0.565344
C	5.835541	0.423822	-0.575079
C	5.297158	-0.123844	1.812383
C	1.480858	-1.069720	-0.025404
C	0.161474	-0.651819	0.131631
C	-2.605314	0.243974	-1.069279
C	-3.996898	0.611302	-0.898058
C	4.412447	1.970615	0.734816
C	-0.621624	-2.470773	-1.210188
C	2.508941	-0.209787	0.628418
C	1.725894	-2.230476	-0.760617
C	-5.172060	-1.854747	1.647608
C	0.675067	-2.924463	-1.344759
C	-6.254228	0.312459	0.035897
C	3.174706	3.760804	-0.163655
C	4.083114	4.680389	-0.911478
C	5.115306	4.334064	-1.664707
H	5.450733	0.797576	-1.523375
H	6.711189	1.009300	-0.297311
H	6.149948	-0.609752	-0.720259
H	6.229501	0.353121	2.107892
H	4.596225	-0.020067	2.636893
H	5.496351	-1.183130	1.648513
H	-0.037401	0.231125	0.723392
H	-4.355416	1.445905	-1.477463
H	-1.432366	-3.010298	-1.680568
H	-4.649803	-2.758836	1.934246
H	-5.327087	-1.252206	2.540002
H	-6.129440	-2.138903	1.223550
H	0.878433	-3.825370	-1.905584
H	3.072885	4.095624	0.871504
H	2.178440	3.781608	-0.611590
H	3.824507	5.729923	-0.811926
H	5.707977	5.082991	-2.170444
H	5.417343	3.305431	-1.807509

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C26	1.723779
F2	C29	1.326836
F3	C29	1.335362
F4	C29	1.333061
O5	C25	1.320175
O5	C13	1.433476
O6	C23	1.331270
O6	C30	1.418848
O7	C16	1.202895
O8	C21	1.203734
O9	C23	1.195721
O10	C25	1.201879
N11	C21	1.399618
N11	C16	1.385662
N11	C14	1.427974
N12	C27	1.463397
N12	C16	1.394071
N12	C15	1.374983
C13	C17	1.526587
C13	C18	1.521187
C13	C23	1.531011
C14	C24	1.383679
C14	C20	1.377770
C15	C29	1.515323
C15	C22	1.339896
C17	H34	1.089357
C17	H33	1.089511
C17	H35	1.090048
C18	H36	1.088157
C18	H38	1.090238
C18	H37	1.087149
C19	C26	1.395685
C19	C20	1.392866
C19	C25	1.491282
C20	H39	1.081352
C21	C22	1.449397
C22	H40	1.077408
C24	C28	1.380345
C24	H41	1.081502
C26	C28	1.388192
C27	H42	1.082724
C27	H43	1.087868
C27	H44	1.084964
C28	H45	1.080516
C30	H47	1.092531
C30	H46	1.092715
C30	C31	1.493346
C31	C32	1.323902
C31	H48	1.085500
C32	H49	1.080704
C32	H50	1.081529

Total SCF energy

	Value	Units
Total Energy	-2093.78365556	Eh
Nuclear Repulsion	3490.00144734	Eh
Electronic Energy	-5583.78510290	Eh
One Electron Energy	-9816.99316073	Eh
Two Electron Energy	4233.20805783	Eh
Potential Energy	-4180.68619196	Eh
Kinetic Energy	2086.90253639	Eh
Virial Ratio	2.00329729
Dispersion correction	-0.027658137	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	46.64759	-47.93497	-1.28738
y	13.39012	-13.93688	-0.54676
z	2.37719	-2.89358	-0.51639
μ [Debye]			3.78971

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2093.78365556	Eh
Final Single Point Energy	-2093.8113137
Nuclear Repulsion	3490.00144734	Eh
Dispersion correction	-0.027658137	Eh

Report data

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